MMsINC Database Search


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MMsINC code: MMs01014800

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCCc1ccc(cc1)C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1562 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.49207	SlogP: 4.43523	Reactive groups: 0

Topological Properties
Globularity: 0.023347	Sterimol/B1: 3.61669	Sterimol/B2: 3.61885	Sterimol/B3: 3.98693
Sterimol/B4: 5.19906	Sterimol/L: 20.4417

Surface and Volume Properties
Accessible surface: 630.451	Positive charged surface: 396.197	Negative charged surface: 228.167	Volume: 340.625
Hydrophobic surface: 583.14	Hydrophilic surface: 47.311

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.