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MMsINC code: MMs03641427

Type: Neutral
Formula: C₂₀H₃₁N₃O₃

SMILES:

O(C(=O)C(NC(=O)NC1CCN(CC1)Cc1ccccc1)CC(C)C)C

InChI:

InChI=1/C20H31N3O3/c1-15(2)13-18(19(24)26-3)22-20(25)21-17-9-11-23(12-10-17)14-16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3,(H2,21,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9732 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -3.79009	SlogP: 2.8043	Reactive groups: 1

Topological Properties
Globularity: 0.0479108	Sterimol/B1: 2.924	Sterimol/B2: 2.96814	Sterimol/B3: 4.26809
Sterimol/B4: 8.2646	Sterimol/L: 18.4671

Surface and Volume Properties
Accessible surface: 689.336	Positive charged surface: 508.436	Negative charged surface: 180.901	Volume: 372.625
Hydrophobic surface: 564.118	Hydrophilic surface: 125.218

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03641428
PUBCHEM-ZINC06255976