MMsINC Database Search


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MMsINC code: MMs03688275

Type: Ionized
Formula: C₁₇H₂₈N₃O₂+

SMILES:

Oc1ccc(cc1)CC(NC(=O)CN1CC[NH+](CC1)C)(C)C

InChI:

InChI=1/C17H27N3O2/c1-17(2,12-14-4-6-15(21)7-5-14)18-16(22)13-20-10-8-19(3)9-11-20/h4-7,21H,8-13H2,1-3H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.705 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -1.80518	SlogP: -0.34023	Reactive groups: 0

Topological Properties
Globularity: 0.0407339	Sterimol/B1: 2.29219	Sterimol/B2: 2.74182	Sterimol/B3: 4.69247
Sterimol/B4: 5.19463	Sterimol/L: 19.4545

Surface and Volume Properties
Accessible surface: 588.213	Positive charged surface: 460.874	Negative charged surface: 127.339	Volume: 327.375
Hydrophobic surface: 434.554	Hydrophilic surface: 153.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03688274
PUBCHEM-ZINC06364146