MMsINC Database Search


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MMsINC code: MMs01059927

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCCc1ccccc1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3122 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.34536	SlogP: 4.51691	Reactive groups: 0

Topological Properties
Globularity: 0.0310365	Sterimol/B1: 2.41472	Sterimol/B2: 2.9304	Sterimol/B3: 4.42505
Sterimol/B4: 7.54496	Sterimol/L: 19.3903

Surface and Volume Properties
Accessible surface: 622.816	Positive charged surface: 379.732	Negative charged surface: 237.865	Volume: 338.75
Hydrophobic surface: 552.374	Hydrophilic surface: 70.442

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.