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CHEMDIV-ZINC02761279

MMsINC code: MMs00887668

Type: Ionized
Formula: C₂₇H₂₇N₂O₂+

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)N1C2C(c3cc(ccc13)C)C[NH+](CC2)C

InChI:

InChI=1/C27H26N2O2/c1-17-11-12-22-20(15-17)21-16-28(2)14-13-23(21)29(22)27(30)26-18-7-3-5-9-24(18)31-25-10-6-4-8-19(25)26/h3-12,15,21,23,26H,13-14,16H2,1-2H3/p+1/t21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.818 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.525 g/mol	logS: -6.25822	SlogP: 3.65002	Reactive groups: 0

Topological Properties
Globularity: 0.326402	Sterimol/B1: 2.426	Sterimol/B2: 4.24366	Sterimol/B3: 6.33608
Sterimol/B4: 8.64116	Sterimol/L: 15.6897

Surface and Volume Properties
Accessible surface: 664.321	Positive charged surface: 435.567	Negative charged surface: 228.755	Volume: 414.125
Hydrophobic surface: 607.202	Hydrophilic surface: 57.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00887667
CHEMDIV-ZINC02761279