MMsINC Database Search


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MMsINC code: MMs01131503

Type: Neutral
Formula: C₂₄H₂₉N₃O₄

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H29N3O4/c1-15(2)16(3)25-24(28)22-14-21(20-12-11-19(30-5)13-23(20)31-6)26-27(22)17-7-9-18(29-4)10-8-17/h7-16H,1-6H3,(H,25,28)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.485 kcal/mol

Physical Properties
Molecular Weight: 423.513 g/mol	logS: -5.44212	SlogP: 4.3394	Reactive groups: 0

Topological Properties
Globularity: 0.0393028	Sterimol/B1: 2.46297	Sterimol/B2: 3.16976	Sterimol/B3: 3.57899
Sterimol/B4: 12.5176	Sterimol/L: 17.3972

Surface and Volume Properties
Accessible surface: 738.992	Positive charged surface: 535.386	Negative charged surface: 203.606	Volume: 419.125
Hydrophobic surface: 625.598	Hydrophilic surface: 113.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.