MMsINC Database Search


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MMsINC code: MMs00431228

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NCC1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C21H28N4O2/c1-4-27-19-7-5-18(6-8-19)20(26)22-14-17-9-11-25(12-10-17)21-23-15(2)13-16(3)24-21/h5-8,13,17H,4,9-12,14H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0868 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -4.39044	SlogP: 3.13854	Reactive groups: 0

Topological Properties
Globularity: 0.0414852	Sterimol/B1: 2.75345	Sterimol/B2: 3.746	Sterimol/B3: 4.8916
Sterimol/B4: 7.88849	Sterimol/L: 20.7659

Surface and Volume Properties
Accessible surface: 704.1	Positive charged surface: 500.518	Negative charged surface: 203.582	Volume: 372.625
Hydrophobic surface: 607.104	Hydrophilic surface: 96.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.