MMsINC Database Search


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MMsINC code: MMs02621801

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1c1[nH]c2c(n1)cccc2)CCCCCC

InChI:

InChI=1/C22H23N3O2/c1-2-3-4-9-14-25-18-13-8-5-10-15(18)20(26)19(22(25)27)21-23-16-11-6-7-12-17(16)24-21/h5-8,10-13,27H,2-4,9,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3771 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -6.10555	SlogP: 5.0727	Reactive groups: 1

Topological Properties
Globularity: 0.0407531	Sterimol/B1: 2.18636	Sterimol/B2: 2.70981	Sterimol/B3: 4.61095
Sterimol/B4: 10.3333	Sterimol/L: 18.5515

Surface and Volume Properties
Accessible surface: 643.698	Positive charged surface: 424.805	Negative charged surface: 218.893	Volume: 356
Hydrophobic surface: 538.118	Hydrophilic surface: 105.58

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.