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MMsINC code: MMs00941422

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)CC

InChI:

InChI=1/C24H27N3O2/c1-3-26-13-15-27(16-14-26)24(28)21-17-23(25-22-8-6-5-7-20(21)22)18-9-11-19(12-10-18)29-4-2/h5-12,17H,3-4,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.369 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -5.16027	SlogP: 4.0782	Reactive groups: 0

Topological Properties
Globularity: 0.0805436	Sterimol/B1: 2.17678	Sterimol/B2: 2.19707	Sterimol/B3: 5.93269
Sterimol/B4: 12.1383	Sterimol/L: 16.8827

Surface and Volume Properties
Accessible surface: 697.184	Positive charged surface: 473.12	Negative charged surface: 214.545	Volume: 392.875
Hydrophobic surface: 594.966	Hydrophilic surface: 102.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00941423
CHEMDIV-ZINC04675454