MMsINC Database Search


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MMsINC code: MMs01698522

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(NCc1ccccc1)c1cc2CCCCc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.583 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -5.17515	SlogP: 3.76174	Reactive groups: 0

Topological Properties
Globularity: 0.0460836	Sterimol/B1: 2.90578	Sterimol/B2: 3.61322	Sterimol/B3: 3.67128
Sterimol/B4: 5.50094	Sterimol/L: 16.6403

Surface and Volume Properties
Accessible surface: 533.943	Positive charged surface: 334.276	Negative charged surface: 199.667	Volume: 278.625
Hydrophobic surface: 487.125	Hydrophilic surface: 46.818

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.