MMsINC Database Search


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MMsINC code: MMs00099381

Type: Neutral
Formula: C₁₉H₃₀N₂O₂

SMILES:

O(CC(NC(=O)C1CCN(CC1)Cc1ccc(cc1)CC)C)C

InChI:

InChI=1/C19H30N2O2/c1-4-16-5-7-17(8-6-16)13-21-11-9-18(10-12-21)19(22)20-15(2)14-23-3/h5-8,15,18H,4,9-14H2,1-3H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8417 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -3.19675	SlogP: 2.87847	Reactive groups: 0

Topological Properties
Globularity: 0.0512293	Sterimol/B1: 3.38817	Sterimol/B2: 3.54232	Sterimol/B3: 3.7533
Sterimol/B4: 7.25003	Sterimol/L: 18.1798

Surface and Volume Properties
Accessible surface: 642.805	Positive charged surface: 504.804	Negative charged surface: 138	Volume: 343.5
Hydrophobic surface: 560.617	Hydrophilic surface: 82.188

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

MMs00099382
ASINEX-ZINC00249855