MMsINC Database Search


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MMsINC code: MMs00516906

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1cn1N=C(CC(c12)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H20N4O2/c1-25-20-18(22(28)26(2)23(25)29)14-27-21(20)17(15-9-5-3-6-10-15)13-19(24-27)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4292 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -4.23026	SlogP: 3.9179	Reactive groups: 0

Topological Properties
Globularity: 0.121797	Sterimol/B1: 2.51855	Sterimol/B2: 4.88705	Sterimol/B3: 5.9716
Sterimol/B4: 6.4467	Sterimol/L: 16.8548

Surface and Volume Properties
Accessible surface: 613.157	Positive charged surface: 379.667	Negative charged surface: 233.49	Volume: 366.25
Hydrophobic surface: 508.529	Hydrophilic surface: 104.628

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.