MMsINC Database Search


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MMsINC code: MMs01030553

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCN(CC)c1ccccc1)C

InChI:

InChI=1/C21H25N3O2/c1-3-24(16-9-5-4-6-10-16)14-13-22-15-18-17-11-7-8-12-19(17)23(2)20(18)21(25)26/h4-12,22H,3,13-15H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6621 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.48057	SlogP: 4.1182	Reactive groups: 0

Topological Properties
Globularity: 0.0363499	Sterimol/B1: 2.2688	Sterimol/B2: 2.7439	Sterimol/B3: 4.40457
Sterimol/B4: 8.72073	Sterimol/L: 17.0764

Surface and Volume Properties
Accessible surface: 647.889	Positive charged surface: 425.147	Negative charged surface: 217.048	Volume: 357
Hydrophobic surface: 516.776	Hydrophilic surface: 131.113

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.