MMsINC Database Search


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MMsINC code: MMs01869136

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CCCC)c1ccc(cc1)C

InChI:

InChI=1/C23H24N4O/c1-4-5-12-27-22-19(14-18-11-8-16(3)13-20(18)24-22)21(26-27)25-23(28)17-9-6-15(2)7-10-17/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2056 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -7.6605	SlogP: 5.52014	Reactive groups: 0

Topological Properties
Globularity: 0.0240148	Sterimol/B1: 2.11962	Sterimol/B2: 2.36784	Sterimol/B3: 4.40195
Sterimol/B4: 12.0945	Sterimol/L: 18.7468

Surface and Volume Properties
Accessible surface: 688.637	Positive charged surface: 434.907	Negative charged surface: 243.894	Volume: 374.875
Hydrophobic surface: 596.755	Hydrophilic surface: 91.882

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.