MMsINC Database Search


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MMsINC code: MMs01219952

Type: Neutral
Formula: C₂₁H₂₉N₃O

SMILES:

O=C(N1CCCCC1)c1c(n(nc1CCC)-c1cc(ccc1)C)CC

InChI:

InChI=1/C21H29N3O/c1-4-10-18-20(21(25)23-13-7-6-8-14-23)19(5-2)24(22-18)17-12-9-11-16(3)15-17/h9,11-12,15H,4-8,10,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7212 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -4.35254	SlogP: 4.32166	Reactive groups: 0

Topological Properties
Globularity: 0.130156	Sterimol/B1: 2.33209	Sterimol/B2: 3.72179	Sterimol/B3: 4.7531
Sterimol/B4: 9.36417	Sterimol/L: 15.5045

Surface and Volume Properties
Accessible surface: 625.585	Positive charged surface: 435.771	Negative charged surface: 189.814	Volume: 359.5
Hydrophobic surface: 547.942	Hydrophilic surface: 77.643

Pharmacophoric Properties
Hydrogen bond donors: 0	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.