MMsINC Database Search


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MMsINC code: MMs00526663

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C1N(C(=O)CC1n1c2cc(C)c(cc2nc1)C)c1ccccc1

InChI:

InChI=1/C19H17N3O2/c1-12-8-15-16(9-13(12)2)21(11-20-15)17-10-18(23)22(19(17)24)14-6-4-3-5-7-14/h3-9,11,17H,10H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2679 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.95494	SlogP: 3.25324	Reactive groups: 0

Topological Properties
Globularity: 0.0682216	Sterimol/B1: 2.88585	Sterimol/B2: 3.19934	Sterimol/B3: 4.5595
Sterimol/B4: 4.71836	Sterimol/L: 17.0017

Surface and Volume Properties
Accessible surface: 559.91	Positive charged surface: 306.145	Negative charged surface: 253.765	Volume: 307.5
Hydrophobic surface: 460.767	Hydrophilic surface: 99.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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.