MMsINC Database Search


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MMsINC code: MMs02223726

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-26-20-15-18(17-9-5-6-10-19(17)22-20)21(25)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.322 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.24579	SlogP: 3.2058	Reactive groups: 0

Topological Properties
Globularity: 0.122367	Sterimol/B1: 2.53641	Sterimol/B2: 3.56456	Sterimol/B3: 4.83551
Sterimol/B4: 8.94711	Sterimol/L: 16.287

Surface and Volume Properties
Accessible surface: 606.506	Positive charged surface: 409.291	Negative charged surface: 192.752	Volume: 340.125
Hydrophobic surface: 540.55	Hydrophilic surface: 65.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.