MMsINC Database Search


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MMsINC code: MMs02654310

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC1CC1)-c1cc(ccc1)C

InChI:

InChI=1/C21H21N3O2/c1-14-5-3-7-17(11-14)24-20(21(25)22-16-9-10-16)13-19(23-24)15-6-4-8-18(12-15)26-2/h3-8,11-13,16H,9-10H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4417 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.3097	SlogP: 3.74852	Reactive groups: 0

Topological Properties
Globularity: 0.0433369	Sterimol/B1: 2.15783	Sterimol/B2: 2.42639	Sterimol/B3: 4.58411
Sterimol/B4: 11.6094	Sterimol/L: 16.1711

Surface and Volume Properties
Accessible surface: 650.078	Positive charged surface: 409.26	Negative charged surface: 240.819	Volume: 347.25
Hydrophobic surface: 548.268	Hydrophilic surface: 101.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.