MMsINC Database Search


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MMsINC code: MMs01780096

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)CCCC)cccc2C

InChI:

InChI=1/C21H23N3O2/c1-3-4-11-24(21(26)17-9-6-10-22-13-17)14-18-12-16-8-5-7-15(2)19(16)23-20(18)25/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0187 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.00579	SlogP: 3.66802	Reactive groups: 0

Topological Properties
Globularity: 0.0964092	Sterimol/B1: 2.20517	Sterimol/B2: 3.90825	Sterimol/B3: 4.1387
Sterimol/B4: 8.81305	Sterimol/L: 15.3258

Surface and Volume Properties
Accessible surface: 608.283	Positive charged surface: 408.857	Negative charged surface: 199.425	Volume: 346.375
Hydrophobic surface: 493.797	Hydrophilic surface: 114.486

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: 1

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Ions/Tautomers related molecules: no related molecules available.