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MMsINC code: MMs01721680

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C1N(CC(=O)N)C(=Nc2c1cccc2)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H26N4O2/c24-21(28)15-27-22(25-20-9-5-4-8-19(20)23(27)29)16-26-12-10-18(11-13-26)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H2,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5082 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -5.03344	SlogP: 2.61237	Reactive groups: 0

Topological Properties
Globularity: 0.0663457	Sterimol/B1: 2.1453	Sterimol/B2: 5.19682	Sterimol/B3: 5.3859
Sterimol/B4: 6.88185	Sterimol/L: 16.1172

Surface and Volume Properties
Accessible surface: 663.657	Positive charged surface: 432.866	Negative charged surface: 230.791	Volume: 382.5
Hydrophobic surface: 520.241	Hydrophilic surface: 143.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01721681
ENAMINE-ZINC07061076