MMsINC Database Search


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MMsINC code: MMs01009091

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(CCn1c2c(nc1CN1CCCCC1)cccc2)c1ccccc1

InChI:

InChI=1/C21H25N3O/c1-3-9-18(10-4-1)25-16-15-24-20-12-6-5-11-19(20)22-21(24)17-23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8293 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.00073	SlogP: 4.634	Reactive groups: 0

Topological Properties
Globularity: 0.190904	Sterimol/B1: 3.03799	Sterimol/B2: 4.00669	Sterimol/B3: 5.10051
Sterimol/B4: 8.55309	Sterimol/L: 14.909

Surface and Volume Properties
Accessible surface: 612.343	Positive charged surface: 407.889	Negative charged surface: 204.454	Volume: 346.625
Hydrophobic surface: 582.414	Hydrophilic surface: 29.929

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

MMs01009092
CHEMDIV-ZINC06745995