MMsINC Database Search


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MMsINC code: MMs01948127

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C21H23N3O2/c1-26-18-10-7-15(8-11-18)21(25)23-16-9-12-20-19(13-16)22-14-24(20)17-5-3-2-4-6-17/h7-14,17H,2-6H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4256 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.1901	SlogP: 4.8979	Reactive groups: 0

Topological Properties
Globularity: 0.0251411	Sterimol/B1: 2.50236	Sterimol/B2: 3.22727	Sterimol/B3: 3.78248
Sterimol/B4: 5.2784	Sterimol/L: 21.4405

Surface and Volume Properties
Accessible surface: 630.206	Positive charged surface: 435.91	Negative charged surface: 194.297	Volume: 345.125
Hydrophobic surface: 552.801	Hydrophilic surface: 77.405

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.