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ENAMINE-ZINC06592709

MMsINC code: MMs01682225

Type: Ionized
Formula: C₂₈H₂₈N₃O+

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1c2c(nc3c1cccc3)CC[NH+](C2)Cc1ccccc1

InChI:

InChI=1/C28H27N3O/c1-19-14-20(2)16-22(15-19)29-28(32)27-23-10-6-7-11-25(23)30-26-12-13-31(18-24(26)27)17-21-8-4-3-5-9-21/h3-11,14-16H,12-13,17-18H2,1-2H3,(H,29,32)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2744 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.552 g/mol	logS: -6.843	SlogP: 4.77791	Reactive groups: 0

Topological Properties
Globularity: 0.108993	Sterimol/B1: 2.23099	Sterimol/B2: 4.07152	Sterimol/B3: 6.73729
Sterimol/B4: 10.3865	Sterimol/L: 18.3724

Surface and Volume Properties
Accessible surface: 744.013	Positive charged surface: 462.89	Negative charged surface: 277.809	Volume: 433.625
Hydrophobic surface: 684.654	Hydrophilic surface: 59.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Parent related molecule:

MMs01682224
ENAMINE-ZINC06592709