MMsINC Database Search


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MMsINC code: MMs00272706

Type: Neutral
Formula: C₂₁H₂₇N₂+

SMILES:

[NH+]1(CCC(CC1)C)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H26N2/c1-3-23-20-7-5-4-6-18(20)19-14-17(8-9-21(19)23)15-22-12-10-16(2)11-13-22/h4-9,14,16H,3,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1882 kcal/mol

Physical Properties
Molecular Weight: 307.461 g/mol	logS: -4.85911	SlogP: 4.162	Reactive groups: 0

Topological Properties
Globularity: 0.103988	Sterimol/B1: 2.40057	Sterimol/B2: 2.90994	Sterimol/B3: 5.64094
Sterimol/B4: 8.3359	Sterimol/L: 16.5811

Surface and Volume Properties
Accessible surface: 592.9	Positive charged surface: 418.356	Negative charged surface: 164.289	Volume: 337.5
Hydrophobic surface: 532.55	Hydrophilic surface: 60.35

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

MMs00272707
ASINEX-ZINC02479784