MMsINC Database Search


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MMsINC code: MMs02290085

Type: Neutral
Formula: C₁₄H₂₃N₃O

SMILES:

O=C(N(CCCCN)CCCN)c1ccccc1

InChI:

InChI=1/C14H23N3O/c15-9-4-5-11-17(12-6-10-16)14(18)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.695 kcal/mol

Physical Properties
Molecular Weight: 249.358 g/mol	logS: -1.41305	SlogP: 1.2165	Reactive groups: 0

Topological Properties
Globularity: 0.062857	Sterimol/B1: 2.63989	Sterimol/B2: 3.44036	Sterimol/B3: 4.05143
Sterimol/B4: 8.34769	Sterimol/L: 14.9773

Surface and Volume Properties
Accessible surface: 518.008	Positive charged surface: 382.233	Negative charged surface: 135.776	Volume: 267.875
Hydrophobic surface: 355.472	Hydrophilic surface: 162.536

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02290086
NCID-ZINC01650374