MMsINC Database Search


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MMsINC code: MMs02859593

Type: Ionized
Formula: C₁₈H₂₇N₂+

SMILES:

[NH2+](CCC1(CCCc2c1n(c1c2cccc1)CC)C)C

InChI:

InChI=1/C18H26N2/c1-4-20-16-10-6-5-8-14(16)15-9-7-11-18(2,17(15)20)12-13-19-3/h5-6,8,10,19H,4,7,9,11-13H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2752 kcal/mol

Physical Properties
Molecular Weight: 271.428 g/mol	logS: -3.00546	SlogP: 3.10487	Reactive groups: 0

Topological Properties
Globularity: 0.112406	Sterimol/B1: 2.38039	Sterimol/B2: 2.90336	Sterimol/B3: 4.19988
Sterimol/B4: 8.73588	Sterimol/L: 15.1677

Surface and Volume Properties
Accessible surface: 527.291	Positive charged surface: 405.744	Negative charged surface: 116.108	Volume: 303.125
Hydrophobic surface: 435.342	Hydrophilic surface: 91.949

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

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:

MMs02859592
PUBCHEM-ZINC02032834