MMsINC Database Search


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MMsINC code: MMs01958668

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C(C(=O)NC(C)C)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C24H21N3O3/c1-13(2)26-23(28)14(3)30-15-8-9-20-19(12-15)17-10-11-25-21-16-6-4-5-7-18(16)24(29)27(20)22(17)21/h4-14H,1-3H3,(H,26,28)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.368 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.2668	SlogP: 4.1503	Reactive groups: 0

Topological Properties
Globularity: 0.0248206	Sterimol/B1: 2.32946	Sterimol/B2: 3.86545	Sterimol/B3: 5.46232
Sterimol/B4: 6.90078	Sterimol/L: 20.7993

Surface and Volume Properties
Accessible surface: 669.621	Positive charged surface: 394.684	Negative charged surface: 258.437	Volume: 378.5
Hydrophobic surface: 518.517	Hydrophilic surface: 151.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.