MMsINC Database Search


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MMsINC code: MMs00124941

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O2/c1-16-7-9-18(10-8-16)20(25)23-19(14-17-6-5-11-22-15-17)21(26)24-12-3-2-4-13-24/h5-11,14-15H,2-4,12-13H2,1H3,(H,23,25)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.389 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.90679	SlogP: 3.17342	Reactive groups: 0

Topological Properties
Globularity: 0.0876987	Sterimol/B1: 4.00734	Sterimol/B2: 4.34276	Sterimol/B3: 4.35805
Sterimol/B4: 6.14696	Sterimol/L: 17.2769

Surface and Volume Properties
Accessible surface: 602.709	Positive charged surface: 407.813	Negative charged surface: 194.896	Volume: 345.125
Hydrophobic surface: 549.39	Hydrophilic surface: 53.319

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.