MMsINC Database Search


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MMsINC code: MMs01053769

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCC(C)c1ccccc1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O/c1-14(17-8-6-5-7-9-17)13-22-21(24)18-10-11-20-19(12-18)15(2)16(3)23(20)4/h5-12,14H,13H2,1-4H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5227 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.21992	SlogP: 4.68784	Reactive groups: 0

Topological Properties
Globularity: 0.0291937	Sterimol/B1: 2.02973	Sterimol/B2: 3.57135	Sterimol/B3: 3.6855
Sterimol/B4: 7.20384	Sterimol/L: 19.3189

Surface and Volume Properties
Accessible surface: 618.209	Positive charged surface: 383.095	Negative charged surface: 229.309	Volume: 340.5
Hydrophobic surface: 552.11	Hydrophilic surface: 66.099

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.