MMsINC Database Search


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MMsINC code: MMs02811899

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(NCCc1ccccc1)C1CC1c1ccccc1

InChI:

InChI=1/C18H19NO/c20-18(19-12-11-14-7-3-1-4-8-14)17-13-16(17)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,19,20)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7639 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.4035	SlogP: 3.14897	Reactive groups: 0

Topological Properties
Globularity: 0.0940564	Sterimol/B1: 3.5941	Sterimol/B2: 3.79266	Sterimol/B3: 4.03076
Sterimol/B4: 6.03653	Sterimol/L: 14.8609

Surface and Volume Properties
Accessible surface: 541.988	Positive charged surface: 335.742	Negative charged surface: 206.246	Volume: 281
Hydrophobic surface: 495.53	Hydrophilic surface: 46.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.