MMsINC Database Search


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MMsINC code: MMs03827558

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1c2c3ncnc(N4CCc5c4cccc5)c3[nH]c2ccc1

InChI:

InChI=1/C19H16N4O/c1-24-15-8-4-6-13-16(15)17-18(22-13)19(21-11-20-17)23-10-9-12-5-2-3-7-14(12)23/h2-8,11,22H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.984 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.6899	SlogP: 3.81387	Reactive groups: 0

Topological Properties
Globularity: 0.00781191	Sterimol/B1: 2.39816	Sterimol/B2: 2.54092	Sterimol/B3: 3.50702
Sterimol/B4: 6.59952	Sterimol/L: 16.5056

Surface and Volume Properties
Accessible surface: 557.157	Positive charged surface: 378.11	Negative charged surface: 172.508	Volume: 302
Hydrophobic surface: 476.19	Hydrophilic surface: 80.967

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.