MMsINC Database Search


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MMsINC code: MMs01183999

Type: Neutral
Formula: C₁₇H₂₄N₄O

SMILES:

O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C)NCC

InChI:

InChI=1/C17H24N4O/c1-5-18-17(22)20(4)12-16-19-8-9-21(16)11-15-10-13(2)6-7-14(15)3/h6-10H,5,11-12H2,1-4H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0218 kcal/mol

Physical Properties
Molecular Weight: 300.406 g/mol	logS: -2.63924	SlogP: 3.24234	Reactive groups: 0

Topological Properties
Globularity: 0.0819612	Sterimol/B1: 3.05601	Sterimol/B2: 4.18759	Sterimol/B3: 5.18398
Sterimol/B4: 5.50881	Sterimol/L: 16.5533

Surface and Volume Properties
Accessible surface: 574.336	Positive charged surface: 412.922	Negative charged surface: 161.414	Volume: 312.875
Hydrophobic surface: 477.193	Hydrophilic surface: 97.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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.