MMsINC Database Search


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MMsINC code: MMs00984297

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(NC1CCCC1)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C18H22N2O/c21-18(19-16-10-4-5-11-16)17(20-12-6-7-13-20)14-15-8-2-1-3-9-15/h1-3,6-9,12-13,16-17H,4-5,10-11,14H2,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1295 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -2.67997	SlogP: 3.42617	Reactive groups: 0

Topological Properties
Globularity: 0.0835717	Sterimol/B1: 3.04727	Sterimol/B2: 3.42829	Sterimol/B3: 4.13629
Sterimol/B4: 6.5348	Sterimol/L: 15.6385

Surface and Volume Properties
Accessible surface: 548.629	Positive charged surface: 359.994	Negative charged surface: 188.635	Volume: 298.75
Hydrophobic surface: 509.758	Hydrophilic surface: 38.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.