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MMsINC code: MMs00911803

Type: Neutral
Formula: C₂₁H₃₀N₂O₃

SMILES:

O1CCOC12CCN(CC2)C(C(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H30N2O3/c1-16-6-8-17(9-7-16)19(20(24)22-18-4-2-3-5-18)23-12-10-21(11-13-23)25-14-15-26-21/h6-9,18-19H,2-5,10-15H2,1H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8511 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -3.9012	SlogP: 3.02932	Reactive groups: 0

Topological Properties
Globularity: 0.0934759	Sterimol/B1: 2.05348	Sterimol/B2: 3.41045	Sterimol/B3: 3.71158
Sterimol/B4: 12.142	Sterimol/L: 15.5185

Surface and Volume Properties
Accessible surface: 638.574	Positive charged surface: 483.451	Negative charged surface: 155.124	Volume: 364.25
Hydrophobic surface: 601.595	Hydrophilic surface: 36.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00911804
CHEMDIV-ZINC03625623