MMsINC Database Search


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MMsINC code: MMs00964551

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCc1ccc(N(C)C)cc1)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C22H25N3O/c1-24(2)20-12-10-19(11-13-20)17-23-22(26)21(25-14-6-7-15-25)16-18-8-4-3-5-9-18/h3-15,21H,16-17H2,1-2H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4468 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -3.41936	SlogP: 4.01617	Reactive groups: 0

Topological Properties
Globularity: 0.0836649	Sterimol/B1: 3.42038	Sterimol/B2: 3.93122	Sterimol/B3: 4.70711
Sterimol/B4: 5.68866	Sterimol/L: 18.4612

Surface and Volume Properties
Accessible surface: 645.693	Positive charged surface: 441.696	Negative charged surface: 203.997	Volume: 365.75
Hydrophobic surface: 596.446	Hydrophilic surface: 49.247

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.