MMsINC Database Search


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MMsINC code: MMs03699643

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O(C)c1c(cc(cc1C)C(=O)N1CCN(CC1)c1ncccc1NCC)C

InChI:

InChI=1/C21H28N4O2/c1-5-22-18-7-6-8-23-20(18)24-9-11-25(12-10-24)21(26)17-13-15(2)19(27-4)16(3)14-17/h6-8,13-14,22H,5,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.671 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -2.84372	SlogP: 3.10124	Reactive groups: 0

Topological Properties
Globularity: 0.0896652	Sterimol/B1: 2.10746	Sterimol/B2: 4.21779	Sterimol/B3: 4.56786
Sterimol/B4: 8.21432	Sterimol/L: 17.6188

Surface and Volume Properties
Accessible surface: 668.818	Positive charged surface: 507.253	Negative charged surface: 161.565	Volume: 375.5
Hydrophobic surface: 579.91	Hydrophilic surface: 88.908

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.