MMsINC Database Search


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MMsINC code: MMs03964709

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1744 kcal/mol

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

Topological Properties
Globularity: 0.0518417	Sterimol/B1: 2.35063	Sterimol/B2: 3.69169	Sterimol/B3: 3.78894
Sterimol/B4: 8.03146	Sterimol/L: 17.8435

Surface and Volume Properties
Accessible surface: 623.583	Positive charged surface: 387.922	Negative charged surface: 230.625	Volume: 339.625
Hydrophobic surface: 573.786	Hydrophilic surface: 49.797

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.