MMsINC Database Search


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MMsINC code: MMs03188980

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

n1c2c(cccc2)c(cc1NC1CCCC1)C

InChI:

InChI=1/C15H18N2/c1-11-10-15(16-12-6-2-3-7-12)17-14-9-5-4-8-13(11)14/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8611 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.51098	SlogP: 3.89772	Reactive groups: 0

Topological Properties
Globularity: 0.0590235	Sterimol/B1: 2.07171	Sterimol/B2: 3.42027	Sterimol/B3: 3.57022
Sterimol/B4: 7.3538	Sterimol/L: 14.3488

Surface and Volume Properties
Accessible surface: 464.622	Positive charged surface: 307.741	Negative charged surface: 151.571	Volume: 242.875
Hydrophobic surface: 421.91	Hydrophilic surface: 42.712

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.