MMsINC Database Search


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MMsINC code: MMs00838411

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccccc1C(=O)NCCc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C20H23N3O2/c1-3-14-23-17-10-6-5-9-16(17)22-19(23)12-13-21-20(24)15-8-4-7-11-18(15)25-2/h4-11H,3,12-14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4828 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.08527	SlogP: 3.69377	Reactive groups: 0

Topological Properties
Globularity: 0.10324	Sterimol/B1: 2.01495	Sterimol/B2: 4.45093	Sterimol/B3: 5.45163
Sterimol/B4: 8.64504	Sterimol/L: 17.9218

Surface and Volume Properties
Accessible surface: 626.421	Positive charged surface: 420.169	Negative charged surface: 206.252	Volume: 340.625
Hydrophobic surface: 538.549	Hydrophilic surface: 87.872

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.