MMsINC Database Search


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MMsINC code: MMs01746293

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(N1CCCCC1c1cccnc1)c1ccccc1NC(=O)C

InChI:

InChI=1/C19H21N3O2/c1-14(23)21-17-9-3-2-8-16(17)19(24)22-12-5-4-10-18(22)15-7-6-11-20-13-15/h2-3,6-9,11,13,18H,4-5,10,12H2,1H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.631 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.89838	SlogP: 3.5029	Reactive groups: 0

Topological Properties
Globularity: 0.226754	Sterimol/B1: 2.57664	Sterimol/B2: 2.92536	Sterimol/B3: 5.19177
Sterimol/B4: 8.61825	Sterimol/L: 11.8713

Surface and Volume Properties
Accessible surface: 543.478	Positive charged surface: 367.331	Negative charged surface: 176.147	Volume: 316.25
Hydrophobic surface: 486.806	Hydrophilic surface: 56.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.