MMsINC Database Search


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MMsINC code: MMs02913241

Type: Ionized
Formula: C₂₀H₃₄N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)CCCc1ccccc1)C1CCC(CC1)C

InChI:

InChI=1/C20H32N2/c1-18-9-11-20(12-10-18)22-16-14-21(15-17-22)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3/p+2/t18-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.397 kcal/mol

Physical Properties
Molecular Weight: 302.506 g/mol	logS: -3.50388	SlogP: 0.98127	Reactive groups: 0

Topological Properties
Globularity: 0.0658249	Sterimol/B1: 2.10885	Sterimol/B2: 3.60862	Sterimol/B3: 3.92338
Sterimol/B4: 7.0614	Sterimol/L: 18.2745

Surface and Volume Properties
Accessible surface: 616.628	Positive charged surface: 483.544	Negative charged surface: 133.084	Volume: 350
Hydrophobic surface: 559.626	Hydrophilic surface: 57.002

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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Parent related molecule:

MMs02913240
PUBCHEM-ZINC02734955