MMsINC Database Search


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MMsINC code: MMs00205610

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O=C1Nc2cc(C)c(cc2C=C1CN(CCO)C(=O)Nc1ccccc1)C

InChI:

InChI=1/C21H23N3O3/c1-14-10-16-12-17(20(26)23-19(16)11-15(14)2)13-24(8-9-25)21(27)22-18-6-4-3-5-7-18/h3-7,10-12,25H,8-9,13H2,1-2H3,(H,22,27)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4662 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.70174	SlogP: 3.16534	Reactive groups: 0

Topological Properties
Globularity: 0.0828851	Sterimol/B1: 3.14679	Sterimol/B2: 3.60864	Sterimol/B3: 4.69279
Sterimol/B4: 8.16997	Sterimol/L: 15.8734

Surface and Volume Properties
Accessible surface: 640.28	Positive charged surface: 419.104	Negative charged surface: 221.176	Volume: 357.625
Hydrophobic surface: 519.037	Hydrophilic surface: 121.243

Pharmacophoric Properties
Hydrogen bond donors: 3	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.