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MMsINC code: MMs03095428

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)Cc1c2c([nH]c1)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H25N3O/c30-26(22-12-10-21(11-13-22)20-6-2-1-3-7-20)29-16-14-28(15-17-29)19-23-18-27-25-9-5-4-8-24(23)25/h1-13,18,27H,14-17,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.331 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -5.95593	SlogP: 5.0593	Reactive groups: 0

Topological Properties
Globularity: 0.0678788	Sterimol/B1: 3.23743	Sterimol/B2: 3.93009	Sterimol/B3: 4.10656
Sterimol/B4: 8.00763	Sterimol/L: 18.9983

Surface and Volume Properties
Accessible surface: 688.604	Positive charged surface: 411.417	Negative charged surface: 263.275	Volume: 400
Hydrophobic surface: 604.402	Hydrophilic surface: 84.202

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03095429
PUBCHEM-ZINC04165592