MMsINC Database Search


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MMsINC code: MMs01627405

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(Nc1cc2CCCc2cc1)C(CC)c1ccccc1

InChI:

InChI=1/C19H21NO/c1-2-18(15-7-4-3-5-8-15)19(21)20-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18H,2,6,9-10H2,1H3,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4108 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.49435	SlogP: 4.30754	Reactive groups: 0

Topological Properties
Globularity: 0.106064	Sterimol/B1: 2.4013	Sterimol/B2: 2.789	Sterimol/B3: 5.05114
Sterimol/B4: 7.25101	Sterimol/L: 15.0092

Surface and Volume Properties
Accessible surface: 554.452	Positive charged surface: 362.126	Negative charged surface: 192.326	Volume: 296.5
Hydrophobic surface: 503.072	Hydrophilic surface: 51.38

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.