MMsINC Database Search


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MMsINC code: MMs01749430

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n(ncc2c1NC1CCCC1)-c1ccc(cc1C)C

InChI:

InChI=1/C18H21N5/c1-12-7-8-16(13(2)9-12)23-18-15(10-21-23)17(19-11-20-18)22-14-5-3-4-6-14/h7-11,14H,3-6H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9038 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.75086	SlogP: 3.78684	Reactive groups: 0

Topological Properties
Globularity: 0.0372289	Sterimol/B1: 3.31391	Sterimol/B2: 3.54524	Sterimol/B3: 3.56873
Sterimol/B4: 5.36103	Sterimol/L: 17.9525

Surface and Volume Properties
Accessible surface: 576.262	Positive charged surface: 411.403	Negative charged surface: 160.506	Volume: 312.375
Hydrophobic surface: 511.48	Hydrophilic surface: 64.782

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.