MMsINC Database Search


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MMsINC code: MMs00290006

Type: Neutral
Formula: C₂₁H₂₇N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)C1CCCCC1

InChI:

InChI=1/C21H26N2/c1-2-23-20-11-7-6-10-18(20)19-14-16(12-13-21(19)23)15-22-17-8-4-3-5-9-17/h6-7,10-14,17,22H,2-5,8-9,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2148 kcal/mol

Physical Properties
Molecular Weight: 307.461 g/mol	logS: -4.92993	SlogP: 4.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0534049	Sterimol/B1: 2.29534	Sterimol/B2: 2.48807	Sterimol/B3: 4.61201
Sterimol/B4: 8.35265	Sterimol/L: 16.8933

Surface and Volume Properties
Accessible surface: 595.438	Positive charged surface: 420.37	Negative charged surface: 164.875	Volume: 337.5
Hydrophobic surface: 551.703	Hydrophilic surface: 43.735

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

MMs00290007
ASINEX-ZINC03684487