MMsINC Database Search


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MMsINC code: MMs01701055

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)CNc1ccc(cc1)C

InChI:

InChI=1/C17H21N5O/c1-14-3-5-15(6-4-14)20-13-16(23)21-9-11-22(12-10-21)17-18-7-2-8-19-17/h2-8,20H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.936 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -3.09703	SlogP: 1.54572	Reactive groups: 0

Topological Properties
Globularity: 0.0346581	Sterimol/B1: 3.03846	Sterimol/B2: 3.29812	Sterimol/B3: 4.1205
Sterimol/B4: 6.10166	Sterimol/L: 18.8949

Surface and Volume Properties
Accessible surface: 586.94	Positive charged surface: 434.866	Negative charged surface: 152.073	Volume: 307.75
Hydrophobic surface: 503.526	Hydrophilic surface: 83.414

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.