MMsINC Database Search


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MMsINC code: MMs02175441

Type: Neutral
Formula: C₁₄H₂₄N₂+2

SMILES:

[NH2+](Cc1cc(ccc1)C[NH+]1CCCCC1)C

InChI:

InChI=1/C14H22N2/c1-15-11-13-6-5-7-14(10-13)12-16-8-3-2-4-9-16/h5-7,10,15H,2-4,8-9,11-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1246 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -1.7022	SlogP: 0.4814	Reactive groups: 0

Topological Properties
Globularity: 0.0889002	Sterimol/B1: 2.50719	Sterimol/B2: 3.20161	Sterimol/B3: 3.94612
Sterimol/B4: 6.20716	Sterimol/L: 15.1997

Surface and Volume Properties
Accessible surface: 492.255	Positive charged surface: 417.869	Negative charged surface: 74.386	Volume: 256.25
Hydrophobic surface: 410.522	Hydrophilic surface: 81.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs02175442
MAYBRIDGE-ZINC05177695