MMsINC Database Search


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MMsINC code: MMs03411409

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C1N(c2cccnc2N(c2ncc(cc12)CCCc1ccccc1)CC)C

InChI:

InChI=1/C23H24N4O/c1-3-27-21-19(23(28)26(2)20-13-8-14-24-22(20)27)15-18(16-25-21)12-7-11-17-9-5-4-6-10-17/h4-6,8-10,13-16H,3,7,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.252 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -4.48117	SlogP: 4.39984	Reactive groups: 0

Topological Properties
Globularity: 0.106768	Sterimol/B1: 2.30933	Sterimol/B2: 2.94497	Sterimol/B3: 6.4406
Sterimol/B4: 6.90182	Sterimol/L: 18.4886

Surface and Volume Properties
Accessible surface: 660.48	Positive charged surface: 455.393	Negative charged surface: 205.086	Volume: 375.25
Hydrophobic surface: 582.833	Hydrophilic surface: 77.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.