MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02087237

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

OC(=O)C(NCCN)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C14H21N3O3/c1-9-3-4-11(7-10(9)2)17-13(18)8-12(14(19)20)16-6-5-15/h3-4,7,12,16H,5-6,8,15H2,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.534 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -1.87087	SlogP: 0.63354	Reactive groups: 0

Topological Properties
Globularity: 0.0743574	Sterimol/B1: 2.90043	Sterimol/B2: 3.98138	Sterimol/B3: 4.82064
Sterimol/B4: 6.43188	Sterimol/L: 14.543

Surface and Volume Properties
Accessible surface: 556.15	Positive charged surface: 385.193	Negative charged surface: 170.957	Volume: 274.875
Hydrophobic surface: 358.813	Hydrophilic surface: 197.337

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.