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MMsINC code: MMs00790798

Type: Neutral
Formula: C₂₃H₂₉N₃O

SMILES:

O=C(N1CCCCC1)N1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H29N3O/c27-23(25-14-8-3-9-15-25)26-18-16-24(17-19-26)22(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,22H,3,8-9,14-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.747 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -3.72903	SlogP: 4.095	Reactive groups: 0

Topological Properties
Globularity: 0.0944798	Sterimol/B1: 2.50631	Sterimol/B2: 3.97734	Sterimol/B3: 4.09889
Sterimol/B4: 8.8221	Sterimol/L: 16.251

Surface and Volume Properties
Accessible surface: 638.287	Positive charged surface: 450.989	Negative charged surface: 187.298	Volume: 377.125
Hydrophobic surface: 607.33	Hydrophilic surface: 30.957

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

MMs00790799
CHEMBRIDGE-ZINC04818602