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MMsINC code: MMs01068750

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C1N(N=Cc2c1[nH]c1c2cc(cc1)C)CC(=O)N1CCc2c(C1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.846 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.72175	SlogP: 3.11729	Reactive groups: 0

Topological Properties
Globularity: 0.0519506	Sterimol/B1: 2.44784	Sterimol/B2: 3.96654	Sterimol/B3: 4.32226
Sterimol/B4: 6.08499	Sterimol/L: 20.11

Surface and Volume Properties
Accessible surface: 642.351	Positive charged surface: 392.218	Negative charged surface: 244.504	Volume: 354.5
Hydrophobic surface: 505.312	Hydrophilic surface: 137.039

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.