MMsINC Database Search


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MMsINC code: MMs03465240

Type: Neutral
Formula: C₂₃H₂₉N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(CC)CC)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C23H29N5O/c1-3-18(4-2)25-20-10-7-11-24-22(20)27-12-14-28(15-13-27)23(29)21-16-17-8-5-6-9-19(17)26-21/h5-11,16,18,25-26H,3-4,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.717 kcal/mol

Physical Properties
Molecular Weight: 391.519 g/mol	logS: -3.64597	SlogP: 4.1258	Reactive groups: 0

Topological Properties
Globularity: 0.0897466	Sterimol/B1: 3.38906	Sterimol/B2: 4.14061	Sterimol/B3: 5.35994
Sterimol/B4: 6.81671	Sterimol/L: 18.2611

Surface and Volume Properties
Accessible surface: 678.448	Positive charged surface: 467.959	Negative charged surface: 205.309	Volume: 397.875
Hydrophobic surface: 573.464	Hydrophilic surface: 104.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.