MMsINC Database Search


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MMsINC code: MMs00940704

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCCNC(=O)c1cc2ncn(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C20H23N3O2/c1-14-9-15(2)11-17(10-14)23-13-22-18-12-16(5-6-19(18)23)20(24)21-7-4-8-25-3/h5-6,9-13H,4,7-8H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3376 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.96083	SlogP: 3.40864	Reactive groups: 0

Topological Properties
Globularity: 0.0342933	Sterimol/B1: 2.26521	Sterimol/B2: 2.43277	Sterimol/B3: 5.68143
Sterimol/B4: 8.24813	Sterimol/L: 20.4935

Surface and Volume Properties
Accessible surface: 656.926	Positive charged surface: 453.707	Negative charged surface: 203.219	Volume: 343.375
Hydrophobic surface: 574.605	Hydrophilic surface: 82.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.