MMsINC Database Search


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MMsINC code: MMs02661707

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O/c1-6-23-16(5)15(4)19-12-17(8-10-20(19)23)21(24)22-18-9-7-13(2)14(3)11-18/h7-12H,6H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9726 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -5.28769	SlogP: 5.41358	Reactive groups: 0

Topological Properties
Globularity: 0.0200004	Sterimol/B1: 2.19488	Sterimol/B2: 2.37127	Sterimol/B3: 3.49069
Sterimol/B4: 7.59816	Sterimol/L: 17.937

Surface and Volume Properties
Accessible surface: 607.534	Positive charged surface: 370.221	Negative charged surface: 232.379	Volume: 336.125
Hydrophobic surface: 544.251	Hydrophilic surface: 63.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.