MMsINC Database Search


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MMsINC code: MMs02610308

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c(cc(nc1C)NC1CC1)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H20N4/c1-13-3-5-15(6-4-13)16-9-17(12-21-11-16)19-10-20(23-14(2)22-19)24-18-7-8-18/h3-6,9-12,18H,7-8H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1825 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -4.97747	SlogP: 4.39674	Reactive groups: 0

Topological Properties
Globularity: 0.0111925	Sterimol/B1: 2.71918	Sterimol/B2: 2.92673	Sterimol/B3: 5.17634
Sterimol/B4: 5.60859	Sterimol/L: 18.5611

Surface and Volume Properties
Accessible surface: 613.204	Positive charged surface: 377.718	Negative charged surface: 219.554	Volume: 323.125
Hydrophobic surface: 491.88	Hydrophilic surface: 121.324

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.