MMsINC Database Search


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MMsINC code: MMs00368814

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C(=O)C=1C(n2c3c(nc2NC=1C)cccc3)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C21H18N4O2/c1-12-18(20(26)27-2)19(14-11-22-15-8-4-3-7-13(14)15)25-17-10-6-5-9-16(17)24-21(25)23-12/h3-11,19,22H,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3246 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.29992	SlogP: 4.075	Reactive groups: 0

Topological Properties
Globularity: 0.187115	Sterimol/B1: 2.17975	Sterimol/B2: 4.08787	Sterimol/B3: 4.41673
Sterimol/B4: 11.041	Sterimol/L: 14.6011

Surface and Volume Properties
Accessible surface: 581.112	Positive charged surface: 356.517	Negative charged surface: 224.32	Volume: 338.5
Hydrophobic surface: 454.311	Hydrophilic surface: 126.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.