MMsINC Database Search


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MMsINC code: MMs03411437

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C1N(c2cccnc2N(c2ncc(cc12)CCc1cc(ccc1)C)CC)C

InChI:

InChI=1/C23H24N4O/c1-4-27-21-19(23(28)26(3)20-9-6-12-24-22(20)27)14-18(15-25-21)11-10-17-8-5-7-16(2)13-17/h5-9,12-15H,4,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.872 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -4.43987	SlogP: 4.31816	Reactive groups: 0

Topological Properties
Globularity: 0.0800673	Sterimol/B1: 2.21576	Sterimol/B2: 2.97919	Sterimol/B3: 6.63313
Sterimol/B4: 6.87499	Sterimol/L: 17.806

Surface and Volume Properties
Accessible surface: 659.405	Positive charged surface: 453.133	Negative charged surface: 206.271	Volume: 375.375
Hydrophobic surface: 581.758	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.