MMsINC Database Search


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MMsINC code: MMs02942687

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)N1CC(N(CC1)c1ccc(cc1)C)C)C

InChI:

InChI=1/C21H25N3O3/c1-15-8-10-17(11-9-15)24-13-12-23(14-16(24)2)21(26)22-19-7-5-4-6-18(19)20(25)27-3/h4-11,16H,12-14H2,1-3H3,(H,22,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.892 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.37565	SlogP: 3.52422	Reactive groups: 0

Topological Properties
Globularity: 0.0657011	Sterimol/B1: 2.45216	Sterimol/B2: 5.42203	Sterimol/B3: 5.56204
Sterimol/B4: 5.77676	Sterimol/L: 18.2718

Surface and Volume Properties
Accessible surface: 649.746	Positive charged surface: 460.157	Negative charged surface: 189.589	Volume: 362.375
Hydrophobic surface: 568.777	Hydrophilic surface: 80.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.