MMsINC Database Search


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MMsINC code: MMs00621262

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N1CCCc2c1cccc2)C(CC)c1ccccc1

InChI:

InChI=1/C19H21NO/c1-2-17(15-9-4-3-5-10-15)19(21)20-14-8-12-16-11-6-7-13-18(16)20/h3-7,9-11,13,17H,2,8,12,14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1334 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.41298	SlogP: 4.15957	Reactive groups: 0

Topological Properties
Globularity: 0.0922287	Sterimol/B1: 2.17782	Sterimol/B2: 2.55694	Sterimol/B3: 4.61525
Sterimol/B4: 7.89519	Sterimol/L: 14.3505

Surface and Volume Properties
Accessible surface: 521.045	Positive charged surface: 331.694	Negative charged surface: 189.351	Volume: 293.125
Hydrophobic surface: 487.728	Hydrophilic surface: 33.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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.