MMsINC Database Search


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MMsINC code: MMs02643829

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O(C(=O)C1CCC[NH+](C1)Cc1ccc(N(C)C)cc1)CC

InChI:

InChI=1/C17H26N2O2/c1-4-21-17(20)15-6-5-11-19(13-15)12-14-7-9-16(10-8-14)18(2)3/h7-10,15H,4-6,11-13H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4086 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -2.20359	SlogP: 1.377	Reactive groups: 0

Topological Properties
Globularity: 0.0597966	Sterimol/B1: 2.84873	Sterimol/B2: 3.30286	Sterimol/B3: 4.56939
Sterimol/B4: 4.90034	Sterimol/L: 19.3675

Surface and Volume Properties
Accessible surface: 588.006	Positive charged surface: 477.429	Negative charged surface: 110.577	Volume: 312.375
Hydrophobic surface: 516.839	Hydrophilic surface: 71.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02643828
PUBCHEM-ZINC00238155