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MMsINC code: MMs03954551

Type: Neutral
Formula: C₂₃H₃₁N₃

SMILES:

N1(CCN(CC1)C(c1ccccc1)c1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C23H31N3/c1-24-14-12-22(13-15-24)25-16-18-26(19-17-25)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22-23H,12-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.227 kcal/mol

Physical Properties
Molecular Weight: 349.522 g/mol	logS: -3.52123	SlogP: 3.5833	Reactive groups: 0

Topological Properties
Globularity: 0.0747562	Sterimol/B1: 3.67447	Sterimol/B2: 4.0359	Sterimol/B3: 5.84692
Sterimol/B4: 5.86254	Sterimol/L: 16.0686

Surface and Volume Properties
Accessible surface: 632.967	Positive charged surface: 483.684	Negative charged surface: 149.283	Volume: 375.25
Hydrophobic surface: 629.427	Hydrophilic surface: 3.54

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

MMs03954552
VITASM-ZINC04670512