MMsINC Database Search


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MMsINC code: MMs01466692

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)N1CCCCC1C

InChI:

InChI=1/C21H24N2O3/c1-14-7-4-5-12-23(14)19(24)13-26-21(25)20-15-8-2-3-10-17(15)22-18-11-6-9-16(18)20/h2-3,8,10,14H,4-7,9,11-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.398 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.07668	SlogP: 3.28124	Reactive groups: 0

Topological Properties
Globularity: 0.0913663	Sterimol/B1: 2.26381	Sterimol/B2: 5.43319	Sterimol/B3: 6.42363
Sterimol/B4: 6.56965	Sterimol/L: 16.3454

Surface and Volume Properties
Accessible surface: 624.985	Positive charged surface: 429.369	Negative charged surface: 189.866	Volume: 342
Hydrophobic surface: 538.3	Hydrophilic surface: 86.685

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.