MMsINC Database Search


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MMsINC code: MMs01213670

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NC(C)C)CC(c1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O/c1-14(2)23-21(24)12-18(16-10-8-15(3)9-11-16)19-13-22-20-7-5-4-6-17(19)20/h4-11,13-14,18,22H,12H2,1-3H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0629 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.5351	SlogP: 4.52292	Reactive groups: 0

Topological Properties
Globularity: 0.166596	Sterimol/B1: 3.22254	Sterimol/B2: 3.87341	Sterimol/B3: 4.39056
Sterimol/B4: 9.09371	Sterimol/L: 15.7389

Surface and Volume Properties
Accessible surface: 615.372	Positive charged surface: 392.068	Negative charged surface: 221.044	Volume: 337.375
Hydrophobic surface: 512.95	Hydrophilic surface: 102.422

Pharmacophoric Properties
Hydrogen bond donors: 2	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.