MMsINC Database Search


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MMsINC code: MMs02197690

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O(C)c1ccc(cc1)C1N(N=C(C1)\C=C\c1cnn(C)c1C)c1ccccc1

InChI:

InChI=1/C23H24N4O/c1-17-19(16-24-26(17)2)9-12-20-15-23(18-10-13-22(28-3)14-11-18)27(25-20)21-7-5-4-6-8-21/h4-14,16,23H,15H2,1-3H3/b12-9+/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.583 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -4.37959	SlogP: 5.21262	Reactive groups: 0

Topological Properties
Globularity: 0.10727	Sterimol/B1: 3.34292	Sterimol/B2: 5.57468	Sterimol/B3: 5.57538
Sterimol/B4: 6.04273	Sterimol/L: 18.0248

Surface and Volume Properties
Accessible surface: 679.715	Positive charged surface: 459.447	Negative charged surface: 220.268	Volume: 382
Hydrophobic surface: 633.437	Hydrophilic surface: 46.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.