MMsINC Database Search


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MMsINC code: MMs03964710

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NC(CCc1ccccc1)C)c1n(c2c(cc(cc2)C)c1)C

InChI:

InChI=1/C21H24N2O/c1-15-9-12-19-18(13-15)14-20(23(19)3)21(24)22-16(2)10-11-17-7-5-4-6-8-17/h4-9,12-14,16H,10-11H2,1-3H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2136 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.70011	SlogP: 4.59699	Reactive groups: 0

Topological Properties
Globularity: 0.0597076	Sterimol/B1: 2.38378	Sterimol/B2: 3.72644	Sterimol/B3: 4.22174
Sterimol/B4: 8.19276	Sterimol/L: 17.3266

Surface and Volume Properties
Accessible surface: 622.278	Positive charged surface: 390.684	Negative charged surface: 226.832	Volume: 338.625
Hydrophobic surface: 570.797	Hydrophilic surface: 51.481

Pharmacophoric Properties
Hydrogen bond donors: 1	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.