MMsINC Database Search


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MMsINC code: MMs02640865

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(NCc1ncccc1)c1cc2ncn(c2cc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H18N4O/c1-15-5-4-7-18(11-15)25-14-24-19-12-16(8-9-20(19)25)21(26)23-13-17-6-2-3-10-22-17/h2-12,14H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3818 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -4.80518	SlogP: 3.92532	Reactive groups: 0

Topological Properties
Globularity: 0.0438291	Sterimol/B1: 2.66909	Sterimol/B2: 3.62032	Sterimol/B3: 4.88412
Sterimol/B4: 6.43129	Sterimol/L: 18.3822

Surface and Volume Properties
Accessible surface: 630.099	Positive charged surface: 382.891	Negative charged surface: 247.208	Volume: 335.375
Hydrophobic surface: 540.677	Hydrophilic surface: 89.422

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.