MMsINC Database Search


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MMsINC code: MMs00991711

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C21H26N2O2/c1-15-11-16(2)13-23(12-15)20(24)14-22-10-6-9-19(22)21(25)18-8-5-4-7-17(18)3/h4-10,15-16H,11-14H2,1-3H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7902 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.64603	SlogP: 3.79842	Reactive groups: 0

Topological Properties
Globularity: 0.109411	Sterimol/B1: 2.95409	Sterimol/B2: 2.99193	Sterimol/B3: 5.15725
Sterimol/B4: 6.53652	Sterimol/L: 16.3866

Surface and Volume Properties
Accessible surface: 604.039	Positive charged surface: 390.399	Negative charged surface: 213.639	Volume: 349.875
Hydrophobic surface: 511.234	Hydrophilic surface: 92.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.