MMsINC Database Search


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MMsINC code: MMs02255272

Type: Neutral
Formula: C₂₁H₂₉N₃O

SMILES:

O(CC)c1ccc(cc1)CN(CCN1CCCCC1)c1ncccc1

InChI:

InChI=1/C21H29N3O/c1-2-25-20-11-9-19(10-12-20)18-24(21-8-4-5-13-22-21)17-16-23-14-6-3-7-15-23/h4-5,8-13H,2-3,6-7,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4542 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -3.16294	SlogP: 4.2392	Reactive groups: 0

Topological Properties
Globularity: 0.0673843	Sterimol/B1: 2.6784	Sterimol/B2: 2.98439	Sterimol/B3: 4.58884
Sterimol/B4: 10.3801	Sterimol/L: 17.467

Surface and Volume Properties
Accessible surface: 644.578	Positive charged surface: 486.999	Negative charged surface: 157.579	Volume: 360.5
Hydrophobic surface: 594.357	Hydrophilic surface: 50.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02255273
NCID-ZINC01602382