MMsINC Database Search


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MMsINC code: MMs03577799

Type: Ionized
Formula: C₁₀H₂₀N₃O+

SMILES:

O=C(NC1CC1)CN1CC[NH+](CC1)C

InChI:

InChI=1/C10H19N3O/c1-12-4-6-13(7-5-12)8-10(14)11-9-2-3-9/h9H,2-8H2,1H3,(H,11,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6461 kcal/mol

Physical Properties
Molecular Weight: 198.29 g/mol	logS: -0.23572	SlogP: -1.9047	Reactive groups: 0

Topological Properties
Globularity: 0.054517	Sterimol/B1: 2.76476	Sterimol/B2: 2.95445	Sterimol/B3: 3.45948
Sterimol/B4: 4.97479	Sterimol/L: 14.7822

Surface and Volume Properties
Accessible surface: 446.827	Positive charged surface: 380.179	Negative charged surface: 66.6478	Volume: 215.25
Hydrophobic surface: 312.414	Hydrophilic surface: 134.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03577798
PUBCHEM-ZINC06169427