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MMsINC code: MMs00677994

Type: Neutral
Formula: C₂₅H₃₂N₄O

SMILES:

O(C)c1ccccc1N1CCN(CC1)C1CCN(CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H32N4O/c1-30-25-9-5-4-8-24(25)29-16-14-28(15-17-29)21-10-12-27(13-11-21)19-20-18-26-23-7-3-2-6-22(20)23/h2-9,18,21,26H,10-17,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.937 kcal/mol

Physical Properties
Molecular Weight: 404.558 g/mol	logS: -3.91747	SlogP: 4.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0641214	Sterimol/B1: 2.56423	Sterimol/B2: 3.59157	Sterimol/B3: 4.67009
Sterimol/B4: 7.28166	Sterimol/L: 19.5121

Surface and Volume Properties
Accessible surface: 710.388	Positive charged surface: 536.605	Negative charged surface: 169.813	Volume: 415.75
Hydrophobic surface: 647.787	Hydrophilic surface: 62.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00677995
CHEMBRIDGE-ZINC01166403