MMsINC Database Search


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MMsINC code: MMs01047572

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NC(C)c1ccccc1)CCc1c2c(n(c1)CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8017 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.08063	SlogP: 4.83307	Reactive groups: 0

Topological Properties
Globularity: 0.061446	Sterimol/B1: 2.77035	Sterimol/B2: 3.93286	Sterimol/B3: 4.22483
Sterimol/B4: 7.32929	Sterimol/L: 18.0122

Surface and Volume Properties
Accessible surface: 622.82	Positive charged surface: 394.509	Negative charged surface: 224.587	Volume: 340.5
Hydrophobic surface: 534.906	Hydrophilic surface: 87.914

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.