MMsINC Database Search


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MMsINC code: MMs00842731

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C21H23N3O2/c1-26-18-8-4-5-15(11-18)13-22-21(25)16-9-10-20-19(12-16)23-14-24(20)17-6-2-3-7-17/h4-5,8-12,14,17H,2-3,6-7,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2368 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.61892	SlogP: 4.4519	Reactive groups: 0

Topological Properties
Globularity: 0.045243	Sterimol/B1: 2.18123	Sterimol/B2: 2.37316	Sterimol/B3: 5.41535
Sterimol/B4: 7.65986	Sterimol/L: 19.2311

Surface and Volume Properties
Accessible surface: 638.782	Positive charged surface: 432.016	Negative charged surface: 206.767	Volume: 346.5
Hydrophobic surface: 553.255	Hydrophilic surface: 85.527

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.