MMsINC Database Search


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MMsINC code: MMs00292442

Type: Neutral
Formula: C₂₀H₂₇NO

SMILES:

O=C(C(NCc1ccccc1)C)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H27NO/c1-14(21-13-15-5-3-2-4-6-15)19(22)20-10-16-7-17(11-20)9-18(8-16)12-20/h2-6,14,16-18,21H,7-13H2,1H3/t14-,16-,17+,18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9833 kcal/mol

Physical Properties
Molecular Weight: 297.442 g/mol	logS: -5.18181	SlogP: 4.2166	Reactive groups: 0

Topological Properties
Globularity: 0.0972322	Sterimol/B1: 2.02888	Sterimol/B2: 3.92746	Sterimol/B3: 3.95871
Sterimol/B4: 7.82865	Sterimol/L: 15.4848

Surface and Volume Properties
Accessible surface: 545.416	Positive charged surface: 375.517	Negative charged surface: 169.899	Volume: 314.875
Hydrophobic surface: 489.74	Hydrophilic surface: 55.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.