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MMsINC code: MMs01159559

Type: Neutral
Formula: C₂₅H₂₉N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1n(c(C)c(c1)C(=O)N1CCN(CC1)CC)-c1ccccc1

InChI:

InChI=1/C25H29N3O2/c1-4-26-14-16-27(17-15-26)25(29)23-18-24(20-10-12-22(30-3)13-11-20)28(19(23)2)21-8-6-5-7-9-21/h5-13,18H,4,14-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.591 kcal/mol

Physical Properties
Molecular Weight: 403.526 g/mol	logS: -4.719	SlogP: 4.23902	Reactive groups: 0

Topological Properties
Globularity: 0.0792754	Sterimol/B1: 3.35937	Sterimol/B2: 4.49734	Sterimol/B3: 4.71061
Sterimol/B4: 6.76837	Sterimol/L: 18.2526

Surface and Volume Properties
Accessible surface: 705.667	Positive charged surface: 502.808	Negative charged surface: 202.859	Volume: 412.625
Hydrophobic surface: 636.72	Hydrophilic surface: 68.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01159560
COMGENEX-ZINC04780438