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MMsINC code: MMs03451629

Type: Neutral
Formula: C₁₈H₂₃N₃

SMILES:

n1ccccc1CN(CCN1CCCC1)c1ccccc1

InChI:

InChI=1/C18H23N3/c1-2-9-18(10-3-1)21(15-14-20-12-6-7-13-20)16-17-8-4-5-11-19-17/h1-5,8-11H,6-7,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6376 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -2.42524	SlogP: 3.4504	Reactive groups: 0

Topological Properties
Globularity: 0.0797774	Sterimol/B1: 2.4119	Sterimol/B2: 2.85524	Sterimol/B3: 3.95912
Sterimol/B4: 10.0253	Sterimol/L: 14.3803

Surface and Volume Properties
Accessible surface: 553.988	Positive charged surface: 398.797	Negative charged surface: 155.191	Volume: 304.5
Hydrophobic surface: 536.058	Hydrophilic surface: 17.93

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

MMs03451630
PUBCHEM-ZINC05933735