MMsINC Database Search


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MMsINC code: MMs02389174

Type: Neutral
Formula: C₂₀H₃₁N₃O

SMILES:

O(CCN1CCCCC1C)c1cc(NCCCCC)ccc1C#N

InChI:

InChI=1/C20H31N3O/c1-3-4-6-11-22-19-10-9-18(16-21)20(15-19)24-14-13-23-12-7-5-8-17(23)2/h9-10,15,17,22H,3-8,11-14H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9068 kcal/mol

Physical Properties
Molecular Weight: 329.488 g/mol	logS: -4.12132	SlogP: 4.41358	Reactive groups: 0

Topological Properties
Globularity: 0.0368733	Sterimol/B1: 3.18012	Sterimol/B2: 3.95222	Sterimol/B3: 4.275
Sterimol/B4: 7.13901	Sterimol/L: 19.8419

Surface and Volume Properties
Accessible surface: 659.38	Positive charged surface: 497.883	Negative charged surface: 161.496	Volume: 358.125
Hydrophobic surface: 532.926	Hydrophilic surface: 126.454

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02389175
NCID-ZINC04522451