MMsINC Database Search


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MMsINC code: MMs00836862

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)c(ccc2)C)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4455 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -6.34158	SlogP: 4.37282	Reactive groups: 0

Topological Properties
Globularity: 0.00778181	Sterimol/B1: 2.00688	Sterimol/B2: 2.25049	Sterimol/B3: 3.16874
Sterimol/B4: 6.82141	Sterimol/L: 20.8952

Surface and Volume Properties
Accessible surface: 618.551	Positive charged surface: 363.555	Negative charged surface: 254.996	Volume: 332.75
Hydrophobic surface: 493.583	Hydrophilic surface: 124.968

Pharmacophoric Properties
Hydrogen bond donors: 4	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.