MMsINC Database Search


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MMsINC code: MMs02174123

Type: Neutral
Formula: C₂₁H₃₀N₄O

SMILES:

O=C(Nc1ccc(nc1N(CC)CC)N(CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C21H30N4O/c1-6-24(7-2)19-15-14-18(20(23-19)25(8-3)9-4)22-21(26)17-12-10-16(5)11-13-17/h10-15H,6-9H2,1-5H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.408 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -4.35683	SlogP: 4.33472	Reactive groups: 0

Topological Properties
Globularity: 0.0639413	Sterimol/B1: 2.46721	Sterimol/B2: 2.56386	Sterimol/B3: 5.51046
Sterimol/B4: 9.2538	Sterimol/L: 17.2734

Surface and Volume Properties
Accessible surface: 650.378	Positive charged surface: 438.459	Negative charged surface: 211.919	Volume: 375.25
Hydrophobic surface: 507.064	Hydrophilic surface: 143.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.