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ENAMINE-ZINC03201963

MMsINC code: MMs01304634

Type: Neutral
Formula: C₂₀H₃₁N₃O₂

SMILES:

O1CCN(CC1)C(C(NC(=O)NC1CCCCC1)C)c1ccccc1

InChI:

InChI=1/C20H31N3O2/c1-16(21-20(24)22-18-10-6-3-7-11-18)19(17-8-4-2-5-9-17)23-12-14-25-15-13-23/h2,4-5,8-9,16,18-19H,3,6-7,10-15H2,1H3,(H2,21,22,24)/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5082 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -3.35995	SlogP: 3.1758	Reactive groups: 1

Topological Properties
Globularity: 0.103919	Sterimol/B1: 2.06319	Sterimol/B2: 3.2861	Sterimol/B3: 5.07308
Sterimol/B4: 8.93435	Sterimol/L: 17.1824

Surface and Volume Properties
Accessible surface: 625.893	Positive charged surface: 483.027	Negative charged surface: 142.866	Volume: 358.5
Hydrophobic surface: 548.927	Hydrophilic surface: 76.966

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01304635
ENAMINE-ZINC03201963