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CHEMDIV-ZINC03906332

MMsINC code: MMs00919054

Type: Ionized
Formula: C₂₀H₃₀N₃O₃+

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(=O)NCC[NH+]1CCC(CC1)C

InChI:

InChI=1/C20H29N3O3/c1-15-8-11-23(12-9-15)13-10-21-19(24)16-4-6-17(7-5-16)22-20(25)18-3-2-14-26-18/h4-7,15,18H,2-3,8-14H2,1H3,(H,21,24)(H,22,25)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3655 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.57099	SlogP: 0.8487	Reactive groups: 0

Topological Properties
Globularity: 0.0246034	Sterimol/B1: 2.90665	Sterimol/B2: 3.57706	Sterimol/B3: 4.17288
Sterimol/B4: 4.73452	Sterimol/L: 22.6921

Surface and Volume Properties
Accessible surface: 674.139	Positive charged surface: 512.229	Negative charged surface: 161.91	Volume: 367.5
Hydrophobic surface: 533.721	Hydrophilic surface: 140.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00919053
CHEMDIV-ZINC03906332