MMsINC Database Search


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MMsINC code: MMs02066574

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1ccc(NC(=O)N2CCn3c(ccc3)C2c2ccccc2)cc1

InChI:

InChI=1/C21H21N3O2/c1-26-18-11-9-17(10-12-18)22-21(25)24-15-14-23-13-5-8-19(23)20(24)16-6-3-2-4-7-16/h2-13,20H,14-15H2,1H3,(H,22,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1197 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -3.54737	SlogP: 4.4957	Reactive groups: 0

Topological Properties
Globularity: 0.081528	Sterimol/B1: 3.85628	Sterimol/B2: 3.91061	Sterimol/B3: 5.53695
Sterimol/B4: 5.61297	Sterimol/L: 17.1817

Surface and Volume Properties
Accessible surface: 597.918	Positive charged surface: 410.541	Negative charged surface: 187.376	Volume: 341.25
Hydrophobic surface: 549.457	Hydrophilic surface: 48.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.