MMsINC Database Search


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MMsINC code: MMs00965539

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

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

InChI:

InChI=1/C21H25N3O/c1-4-23-14-17(19-12-8-9-13-20(19)23)15-24(16(2)3)21(25)22-18-10-6-5-7-11-18/h5-14,16H,4,15H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3227 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.25564	SlogP: 5.6365	Reactive groups: 0

Topological Properties
Globularity: 0.0751866	Sterimol/B1: 3.41642	Sterimol/B2: 3.99908	Sterimol/B3: 5.84309
Sterimol/B4: 6.64814	Sterimol/L: 16.7921

Surface and Volume Properties
Accessible surface: 593.863	Positive charged surface: 374.317	Negative charged surface: 216.036	Volume: 348.5
Hydrophobic surface: 504.47	Hydrophilic surface: 89.393

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.