MMsINC Database Search


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MMsINC code: MMs02215040

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

OC(Cc1[nH]c2cc(C)c(cc2n1)C)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C20H22N4O/c1-10-5-14-15(6-11(10)2)22-19(21-14)9-18(25)20-23-16-7-12(3)13(4)8-17(16)24-20/h5-8,18,25H,9H2,1-4H3,(H,21,22)(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9294 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.38399	SlogP: 4.04445	Reactive groups: 0

Topological Properties
Globularity: 0.0319777	Sterimol/B1: 2.57889	Sterimol/B2: 2.67111	Sterimol/B3: 4.24491
Sterimol/B4: 4.59842	Sterimol/L: 19.7139

Surface and Volume Properties
Accessible surface: 623.05	Positive charged surface: 396.549	Negative charged surface: 226.501	Volume: 331.125
Hydrophobic surface: 507.219	Hydrophilic surface: 115.831

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.