MMsINC Database Search


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MMsINC code: MMs01348618

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)N(CCC#N)c1ccccc1

InChI:

InChI=1/C24H21N3O3/c25-14-7-15-27(17-8-2-1-3-9-17)22(28)16-30-24(29)23-18-10-4-5-12-20(18)26-21-13-6-11-19(21)23/h1-5,8-10,12H,6-7,11,13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.699 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.07847	SlogP: 3.82712	Reactive groups: 0

Topological Properties
Globularity: 0.142177	Sterimol/B1: 2.21531	Sterimol/B2: 5.31216	Sterimol/B3: 6.55139
Sterimol/B4: 9.15767	Sterimol/L: 16.4063

Surface and Volume Properties
Accessible surface: 694.962	Positive charged surface: 400.225	Negative charged surface: 289.619	Volume: 383
Hydrophobic surface: 536.62	Hydrophilic surface: 158.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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.