MMsINC Database Search


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MMsINC code: MMs01958705

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O=C1n2c3c(nc(cc3c3c2cccc3)C(=O)NC2CCCC2)-c2c1cccc2

InChI:

InChI=1/C24H19N3O2/c28-23(25-14-7-1-2-8-14)19-13-18-15-9-5-6-12-20(15)27-22(18)21(26-19)16-10-3-4-11-17(16)24(27)29/h3-6,9-14H,1-2,7-8H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0945 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.31719	SlogP: 4.5308	Reactive groups: 0

Topological Properties
Globularity: 0.0279806	Sterimol/B1: 2.92334	Sterimol/B2: 3.49373	Sterimol/B3: 3.52301
Sterimol/B4: 10.4647	Sterimol/L: 17.1925

Surface and Volume Properties
Accessible surface: 631.101	Positive charged surface: 354.782	Negative charged surface: 259.379	Volume: 361.25
Hydrophobic surface: 544.833	Hydrophilic surface: 86.268

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: 0

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Ions/Tautomers related molecules: no related molecules available.