MMsINC Database Search


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MMsINC code: MMs02117300

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C(c1ccccc1C)c1cc([nH]c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C19H20N4O2/c1-14-5-2-3-6-16(14)18(24)15-11-17(22-12-15)19(25)21-7-4-9-23-10-8-20-13-23/h2-3,5-6,8,10-13,22H,4,7,9H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7193 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.16822	SlogP: 2.83712	Reactive groups: 0

Topological Properties
Globularity: 0.0520401	Sterimol/B1: 2.32705	Sterimol/B2: 4.11755	Sterimol/B3: 4.60408
Sterimol/B4: 6.05534	Sterimol/L: 19.4702

Surface and Volume Properties
Accessible surface: 623.937	Positive charged surface: 401.802	Negative charged surface: 222.135	Volume: 328.5
Hydrophobic surface: 468.321	Hydrophilic surface: 155.616

Pharmacophoric Properties
Hydrogen bond donors: 2	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.