MMsINC Database Search


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MMsINC code: MMs02208955

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)NCc2ccccc2)C1=N

InChI:

InChI=1/C21H23N3O2/c1-3-24(4-2)17-11-10-16-12-18(20(22)26-19(16)13-17)21(25)23-14-15-8-6-5-7-9-15/h5-13,22H,3-4,14H2,1-2H3,(H,23,25)/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2247 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.50365	SlogP: 3.86867	Reactive groups: 0

Topological Properties
Globularity: 0.0413845	Sterimol/B1: 2.9886	Sterimol/B2: 3.26253	Sterimol/B3: 4.59925
Sterimol/B4: 6.5179	Sterimol/L: 18.8619

Surface and Volume Properties
Accessible surface: 636.485	Positive charged surface: 407.92	Negative charged surface: 228.565	Volume: 351
Hydrophobic surface: 472.019	Hydrophilic surface: 164.466

Pharmacophoric Properties
Hydrogen bond donors: 2	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.