MMsINC Database Search


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MMsINC code: MMs01019209

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CCC(N2CCCCC2)CC1

InChI:

InChI=1/C19H29N3O2/c1-13-17(15(3)23)14(2)20-18(13)19(24)22-11-7-16(8-12-22)21-9-5-4-6-10-21/h16,20H,4-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4636 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -2.01171	SlogP: 2.92464	Reactive groups: 0

Topological Properties
Globularity: 0.0898609	Sterimol/B1: 2.26551	Sterimol/B2: 2.94616	Sterimol/B3: 5.31426
Sterimol/B4: 5.98084	Sterimol/L: 17.4546

Surface and Volume Properties
Accessible surface: 605.465	Positive charged surface: 436.459	Negative charged surface: 169.006	Volume: 339.125
Hydrophobic surface: 512.358	Hydrophilic surface: 93.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01019210
CHEMDIV-ZINC06771216