MMsINC Database Search


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MMsINC code: MMs00971529

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NC1CCCCCC1)cccc2)C

InChI:

InChI=1/C21H25N3O2/c1-23-18(20(25)22-14-9-5-3-4-6-10-14)13-16-19(23)15-11-7-8-12-17(15)24(2)21(16)26/h7-8,11-14H,3-6,9-10H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.861 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.6212	SlogP: 4.0939	Reactive groups: 0

Topological Properties
Globularity: 0.0355909	Sterimol/B1: 3.10981	Sterimol/B2: 3.30035	Sterimol/B3: 4.02312
Sterimol/B4: 7.30152	Sterimol/L: 17.2767

Surface and Volume Properties
Accessible surface: 596.111	Positive charged surface: 405.07	Negative charged surface: 191.041	Volume: 345.75
Hydrophobic surface: 512.628	Hydrophilic surface: 83.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.