MMsINC Database Search


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MMsINC code: MMs01149101

Type: Neutral
Formula: C₂₁H₃₁N₃O₃

SMILES:

O=C(N(CC(=O)NCC(=O)Nc1ccc(cc1)C)C1CC1)CCCCCC

InChI:

InChI=1/C21H31N3O3/c1-3-4-5-6-7-21(27)24(18-12-13-18)15-20(26)22-14-19(25)23-17-10-8-16(2)9-11-17/h8-11,18H,3-7,12-15H2,1-2H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3408 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -5.12243	SlogP: 3.01112	Reactive groups: 0

Topological Properties
Globularity: 0.0328998	Sterimol/B1: 2.30258	Sterimol/B2: 3.79106	Sterimol/B3: 3.8929
Sterimol/B4: 9.25711	Sterimol/L: 24.1103

Surface and Volume Properties
Accessible surface: 732.188	Positive charged surface: 515.955	Negative charged surface: 216.233	Volume: 386.75
Hydrophobic surface: 553.683	Hydrophilic surface: 178.505

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

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.