MMsINC Database Search


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MMsINC code: MMs01059843

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCCCc1ccccc1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O/c1-15-16(2)23(3)20-12-11-18(14-19(15)20)21(24)22-13-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,7,10,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0072 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.21992	SlogP: 4.51691	Reactive groups: 0

Topological Properties
Globularity: 0.0247067	Sterimol/B1: 2.15842	Sterimol/B2: 3.61566	Sterimol/B3: 3.62045
Sterimol/B4: 7.09809	Sterimol/L: 19.8031

Surface and Volume Properties
Accessible surface: 636.048	Positive charged surface: 403.574	Negative charged surface: 226.669	Volume: 343
Hydrophobic surface: 586.203	Hydrophilic surface: 49.845

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.