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MMsINC code: MMs00441241

Type: Neutral
Formula: C₂₀H₂₄N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCN(CC1)CC=C)C

InChI:

InChI=1/C20H24N6O2/c1-3-9-24-10-12-25(13-11-24)19-21-17-16(18(27)22-20(28)23(17)2)26(19)14-15-7-5-4-6-8-15/h3-8H,1,9-14H2,2H3,(H,22,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0087 kcal/mol

Physical Properties
Molecular Weight: 380.452 g/mol	logS: -3.63433	SlogP: 1.8054	Reactive groups: 0

Topological Properties
Globularity: 0.118835	Sterimol/B1: 2.28246	Sterimol/B2: 2.58372	Sterimol/B3: 4.91467
Sterimol/B4: 10.8272	Sterimol/L: 16.0964

Surface and Volume Properties
Accessible surface: 628.891	Positive charged surface: 437.283	Negative charged surface: 191.609	Volume: 365
Hydrophobic surface: 428.268	Hydrophilic surface: 200.623

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

MMs00441242
ASINEX-ZINC05147902