MMsINC Database Search


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MMsINC code: MMs00829147

Type: Ionized
Formula: C₁₉H₃₁N₃O₂+2

SMILES:

O(C(=O)c1cc2c(n(CC[NH+](C)C)c(C)c2C)cc1)CC[NH+](C)C

InChI:

InChI=1/C19H29N3O2/c1-14-15(2)22(10-9-20(3)4)18-8-7-16(13-17(14)18)19(23)24-12-11-21(5)6/h7-8,13H,9-12H2,1-6H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3888 kcal/mol

Physical Properties
Molecular Weight: 333.476 g/mol	logS: -2.17138	SlogP: -0.02966	Reactive groups: 0

Topological Properties
Globularity: 0.0656191	Sterimol/B1: 2.09707	Sterimol/B2: 3.28705	Sterimol/B3: 4.18094
Sterimol/B4: 9.61501	Sterimol/L: 15.8091

Surface and Volume Properties
Accessible surface: 654.864	Positive charged surface: 530.723	Negative charged surface: 118.918	Volume: 362.5
Hydrophobic surface: 505.252	Hydrophilic surface: 149.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00829146
CHEMDIV-ZINC00000919