MMsINC Database Search


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MMsINC code: MMs02215525

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)N(Cc1ccccc1)CC

InChI:

InChI=1/C16H18N2O/c1-2-18(13-14-9-5-3-6-10-14)16(19)17-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0851 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.41731	SlogP: 4.007	Reactive groups: 0

Topological Properties
Globularity: 0.124062	Sterimol/B1: 2.33411	Sterimol/B2: 3.46814	Sterimol/B3: 4.0457
Sterimol/B4: 8.61449	Sterimol/L: 14.4573

Surface and Volume Properties
Accessible surface: 505.639	Positive charged surface: 308.071	Negative charged surface: 197.568	Volume: 266.5
Hydrophobic surface: 456.71	Hydrophilic surface: 48.929

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.