MMsINC Database Search


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MMsINC code: MMs02201995

Type: Tautomer
Formula: C₁₈H₂₉N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)C)CCCCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H27N3/c1-20-11-13-21(14-12-20)10-6-2-3-7-16-15-19-18-9-5-4-8-17(16)18/h4-5,8-9,15,19H,2-3,6-7,10-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8638 kcal/mol

Physical Properties
Molecular Weight: 287.451 g/mol	logS: -2.52441	SlogP: 0.29387	Reactive groups: 0

Topological Properties
Globularity: 0.0467312	Sterimol/B1: 2.70253	Sterimol/B2: 3.33077	Sterimol/B3: 4.20904
Sterimol/B4: 5.36608	Sterimol/L: 18.9528

Surface and Volume Properties
Accessible surface: 604.633	Positive charged surface: 489.872	Negative charged surface: 110.667	Volume: 322.75
Hydrophobic surface: 489.053	Hydrophilic surface: 115.58

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

MMs02201994
NANOSIN-ZINC02030289