MMsINC Database Search


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MMsINC code: MMs00170581

Type: Neutral
Formula: C₂₇H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CCC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C27H21N3O2/c31-25(28-24-16-8-12-19-9-4-5-13-21(19)24)17-18-30-27(32)23-15-7-6-14-22(23)26(29-30)20-10-2-1-3-11-20/h1-16H,17-18H2,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.679 kcal/mol

Physical Properties
Molecular Weight: 419.484 g/mol	logS: -7.60959	SlogP: 5.0768	Reactive groups: 0

Topological Properties
Globularity: 0.0563921	Sterimol/B1: 2.46263	Sterimol/B2: 3.42926	Sterimol/B3: 4.99
Sterimol/B4: 9.5244	Sterimol/L: 19.3162

Surface and Volume Properties
Accessible surface: 711.344	Positive charged surface: 392.941	Negative charged surface: 308.171	Volume: 407.5
Hydrophobic surface: 635.864	Hydrophilic surface: 75.48

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.