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CHEMDIV-ZINC04675739

MMsINC code: MMs00941442

Type: Ionized
Formula: C₂₇H₃₆N₃O₂+

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+](CCC)CCC

InChI:

InChI=1/C27H35N3O2/c1-4-17-30(18-5-2)19-9-16-28-27(31)24-20-26(29-25-11-8-7-10-23(24)25)21-12-14-22(15-13-21)32-6-3/h7-8,10-15,20H,4-6,9,16-19H2,1-3H3,(H,28,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9052 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 434.604 g/mol	logS: -6.02555	SlogP: 4.1253	Reactive groups: 0

Topological Properties
Globularity: 0.0540499	Sterimol/B1: 2.5609	Sterimol/B2: 6.23464	Sterimol/B3: 6.53839
Sterimol/B4: 9.671	Sterimol/L: 20.4613

Surface and Volume Properties
Accessible surface: 847.141	Positive charged surface: 583.789	Negative charged surface: 253.821	Volume: 464.375
Hydrophobic surface: 707.116	Hydrophilic surface: 140.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00941441
CHEMDIV-ZINC04675739