MMsINC Database Search


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MMsINC code: MMs01958762

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(CC(=O)NCC(C)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C24H21N3O3/c1-14(2)12-26-21(28)13-30-15-7-8-20-19(11-15)17-9-10-25-22-16-5-3-4-6-18(16)24(29)27(20)23(17)22/h3-11,14H,12-13H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2014 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.01592	SlogP: 4.0094	Reactive groups: 0

Topological Properties
Globularity: 0.00794571	Sterimol/B1: 2.35977	Sterimol/B2: 3.56493	Sterimol/B3: 3.76122
Sterimol/B4: 7.22723	Sterimol/L: 22.4192

Surface and Volume Properties
Accessible surface: 673.579	Positive charged surface: 410.877	Negative charged surface: 246.753	Volume: 378.125
Hydrophobic surface: 529.656	Hydrophilic surface: 143.923

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