MMsINC Database Search


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MMsINC code: MMs02826777

Type: Ionized
Formula: C₁₈H₂₉N₂O+

SMILES:

O(C)c1cc2c([nH]cc2CCC[NH2+]CCCCCC)cc1

InChI:

InChI=1/C18H28N2O/c1-3-4-5-6-11-19-12-7-8-15-14-20-18-10-9-16(21-2)13-17(15)18/h9-10,13-14,19-20H,3-8,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.48 kcal/mol

Physical Properties
Molecular Weight: 289.443 g/mol	logS: -3.77915	SlogP: 3.25277	Reactive groups: 0

Topological Properties
Globularity: 0.0332151	Sterimol/B1: 2.35815	Sterimol/B2: 4.15913	Sterimol/B3: 5.053
Sterimol/B4: 6.66195	Sterimol/L: 19.6773

Surface and Volume Properties
Accessible surface: 637.635	Positive charged surface: 509.104	Negative charged surface: 124.171	Volume: 326.25
Hydrophobic surface: 528.568	Hydrophilic surface: 109.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02826776
PUBCHEM-ZINC01852942