MMsINC Database Search


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MMsINC code: MMs00965542

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(Nc1ccccc1)N(Cc1c2c(n(c1)CC)cccc2)C(CC)C

InChI:

InChI=1/C22H27N3O/c1-4-17(3)25(22(26)23-19-11-7-6-8-12-19)16-18-15-24(5-2)21-14-10-9-13-20(18)21/h6-15,17H,4-5,16H2,1-3H3,(H,23,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2484 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -4.45741	SlogP: 6.0266	Reactive groups: 0

Topological Properties
Globularity: 0.103456	Sterimol/B1: 2.17805	Sterimol/B2: 4.9136	Sterimol/B3: 5.93186
Sterimol/B4: 7.58555	Sterimol/L: 16.7076

Surface and Volume Properties
Accessible surface: 604.088	Positive charged surface: 380.446	Negative charged surface: 220.509	Volume: 366.75
Hydrophobic surface: 514.341	Hydrophilic surface: 89.747

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.