MMsINC Database Search


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MMsINC code: MMs00765198

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C(NC12CC3(CC(CC(C3)(C1)C)(C2)C)C)Nc1ccc(cc1)C

InChI:

InChI=1/C21H30N2O/c1-15-5-7-16(8-6-15)22-17(24)23-21-12-18(2)9-19(3,13-21)11-20(4,10-18)14-21/h5-8H,9-14H2,1-4H3,(H2,22,23,24)/t18-,19+,20-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4756 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -6.27425	SlogP: 5.25562	Reactive groups: 0

Topological Properties
Globularity: 0.123764	Sterimol/B1: 3.84414	Sterimol/B2: 4.29915	Sterimol/B3: 4.78735
Sterimol/B4: 5.18883	Sterimol/L: 16.7438

Surface and Volume Properties
Accessible surface: 590.203	Positive charged surface: 416.711	Negative charged surface: 173.492	Volume: 341.875
Hydrophobic surface: 485.52	Hydrophilic surface: 104.683

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.