MMsINC Database Search


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MMsINC code: MMs00195487

Type: Neutral
Formula: C₂₀H₂₉N₅O

SMILES:

O(CC)c1nc(nc(n1)Nc1ccc(cc1)C(C)C)NC1CCCCC1

InChI:

InChI=1/C20H29N5O/c1-4-26-20-24-18(21-16-8-6-5-7-9-16)23-19(25-20)22-17-12-10-15(11-13-17)14(2)3/h10-14,16H,4-9H2,1-3H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.6744 kcal/mol

Physical Properties
Molecular Weight: 355.486 g/mol	logS: -7.02529	SlogP: 4.8819	Reactive groups: 0

Topological Properties
Globularity: 0.0412441	Sterimol/B1: 1.969	Sterimol/B2: 2.52765	Sterimol/B3: 4.30781
Sterimol/B4: 8.9592	Sterimol/L: 19.0283

Surface and Volume Properties
Accessible surface: 666.931	Positive charged surface: 495.146	Negative charged surface: 171.784	Volume: 367.125
Hydrophobic surface: 501.983	Hydrophilic surface: 164.948

Pharmacophoric Properties
Hydrogen bond donors: 2	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.