MMsINC Database Search


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MMsINC code: MMs02695190

Type: Neutral
Formula: C₁₈H₂₃N₃

SMILES:

n1cc(ccc1)CNc1ccc(N2CCC(CC2)C)cc1

InChI:

InChI=1/C18H23N3/c1-15-8-11-21(12-9-15)18-6-4-17(5-7-18)20-14-16-3-2-10-19-13-16/h2-7,10,13,15,20H,8-9,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.218 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -2.88788	SlogP: 4.1964	Reactive groups: 0

Topological Properties
Globularity: 0.0353387	Sterimol/B1: 3.30978	Sterimol/B2: 3.51489	Sterimol/B3: 3.72932
Sterimol/B4: 4.06614	Sterimol/L: 19.1546

Surface and Volume Properties
Accessible surface: 556.598	Positive charged surface: 413.486	Negative charged surface: 143.112	Volume: 300.125
Hydrophobic surface: 489.642	Hydrophilic surface: 66.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.