MMsINC Database Search


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MMsINC code: MMs02586590

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C1NC(=NC(=C1)CC)N1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H26N4O/c1-2-20-17-21(28)25-23(24-20)27-15-13-26(14-16-27)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,22H,2,13-16H2,1H3,(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7917 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -4.49229	SlogP: 3.2688	Reactive groups: 0

Topological Properties
Globularity: 0.0896424	Sterimol/B1: 2.7593	Sterimol/B2: 4.52758	Sterimol/B3: 5.34716
Sterimol/B4: 7.02137	Sterimol/L: 15.8485

Surface and Volume Properties
Accessible surface: 659.914	Positive charged surface: 436.048	Negative charged surface: 223.866	Volume: 380.125
Hydrophobic surface: 543.149	Hydrophilic surface: 116.765

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

MMs02586591
OTAVA-ZINC05009599