MMsINC Database Search


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MMsINC code: MMs02787979

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O2/c1-3-28-18-8-6-7-17(13-18)23(27)26-21-14-16(12-11-15(21)2)22-24-19-9-4-5-10-20(19)25-22/h4-14H,3H2,1-2H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7399 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.99829	SlogP: 5.18932	Reactive groups: 0

Topological Properties
Globularity: 0.0118919	Sterimol/B1: 2.55047	Sterimol/B2: 3.1851	Sterimol/B3: 3.45391
Sterimol/B4: 10.2578	Sterimol/L: 19.1415

Surface and Volume Properties
Accessible surface: 673.132	Positive charged surface: 401.883	Negative charged surface: 271.25	Volume: 364.125
Hydrophobic surface: 579.021	Hydrophilic surface: 94.111

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.