MMsINC Database Search


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MMsINC code: MMs00966013

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)C)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C22H20N4O2/c1-24-19-9-5-4-8-17(19)18-12-23-26(22(28)21(18)24)14-20(27)25-11-10-15-6-2-3-7-16(15)13-25/h2-9,12H,10-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.96 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.14184	SlogP: 3.17847	Reactive groups: 0

Topological Properties
Globularity: 0.0594316	Sterimol/B1: 1.969	Sterimol/B2: 4.07696	Sterimol/B3: 4.18181
Sterimol/B4: 7.18563	Sterimol/L: 19.7748

Surface and Volume Properties
Accessible surface: 624.186	Positive charged surface: 400.488	Negative charged surface: 218.138	Volume: 355.25
Hydrophobic surface: 526.025	Hydrophilic surface: 98.161

Pharmacophoric Properties
Hydrogen bond donors: 0	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.