MMsINC Database Search


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MMsINC code: MMs03146320

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C(Nc1ccccc1C(C)(C)C)NC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C21H30N2O/c1-20(2,3)17-6-4-5-7-18(17)22-19(24)23-21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,8-13H2,1-3H3,(H2,22,23,24)/t14-,15+,16-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6068 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -5.9608	SlogP: 5.0744	Reactive groups: 0

Topological Properties
Globularity: 0.0845811	Sterimol/B1: 3.05833	Sterimol/B2: 3.47187	Sterimol/B3: 4.20734
Sterimol/B4: 6.85859	Sterimol/L: 15.1905

Surface and Volume Properties
Accessible surface: 575.48	Positive charged surface: 416.807	Negative charged surface: 158.673	Volume: 335.625
Hydrophobic surface: 501.975	Hydrophilic surface: 73.505

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.