MMsINC Database Search


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MMsINC code: MMs02230322

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C(NC(Cc1ccccc1)C(=O)N)C1NCCC1

InChI:

InChI=1/C14H19N3O2/c15-13(18)12(9-10-5-2-1-3-6-10)17-14(19)11-7-4-8-16-11/h1-3,5-6,11-12,16H,4,7-9H2,(H2,15,18)(H,17,19)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7761 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.19036	SlogP: -0.04883	Reactive groups: 0

Topological Properties
Globularity: 0.107538	Sterimol/B1: 2.54016	Sterimol/B2: 3.13368	Sterimol/B3: 3.70592
Sterimol/B4: 9.29755	Sterimol/L: 12.0792

Surface and Volume Properties
Accessible surface: 495.171	Positive charged surface: 332.393	Negative charged surface: 162.778	Volume: 260.75
Hydrophobic surface: 340.315	Hydrophilic surface: 154.856

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02230323
NCID-ZINC01569739