MMsINC Database Search


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MMsINC code: MMs01030562

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C1N(N=C(n2c1cc1cc(ccc12)C)CC)CC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C23H24N4O2/c1-4-16-7-6-8-18(12-16)24-22(28)14-26-23(29)20-13-17-11-15(3)9-10-19(17)27(20)21(5-2)25-26/h6-13H,4-5,14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.464 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.17331	SlogP: 4.17819	Reactive groups: 0

Topological Properties
Globularity: 0.0596395	Sterimol/B1: 4.1994	Sterimol/B2: 4.33196	Sterimol/B3: 4.60992
Sterimol/B4: 6.54105	Sterimol/L: 21.2825

Surface and Volume Properties
Accessible surface: 694.382	Positive charged surface: 425.832	Negative charged surface: 262.85	Volume: 382.625
Hydrophobic surface: 552.041	Hydrophilic surface: 142.341

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: no related molecules available.