MMsINC Database Search


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MMsINC code: MMs01968985

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H23N3O2/c26-21-14-20(22(27)25(21)13-11-16-6-2-1-3-7-16)23-12-10-17-15-24-19-9-5-4-8-18(17)19/h1-9,15,20,23-24H,10-14H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7184 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -3.79077	SlogP: 2.67014	Reactive groups: 0

Topological Properties
Globularity: 0.0287068	Sterimol/B1: 3.12914	Sterimol/B2: 3.26117	Sterimol/B3: 3.30864
Sterimol/B4: 8.38682	Sterimol/L: 18.552

Surface and Volume Properties
Accessible surface: 656.557	Positive charged surface: 397.99	Negative charged surface: 254.336	Volume: 361.625
Hydrophobic surface: 530.717	Hydrophilic surface: 125.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.